ChemSpider 2D Image | 5-Amino-3-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile | C21H17N5O2

5-Amino-3-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC21H17N5O2
  • Average mass371.392 Da
  • Monoisotopic mass371.138214 Da
  • ChemSpider ID4659501

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-α-[(2,4-dimethoxyphenyl)methylene]-1-phenyl-, (αZ)- [ACD/Index Name]
5-Amino-3-[(Z)-1-cyan-2-(2,4-dimethoxyphenyl)vinyl]-1-phenyl-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-[(Z)-1-cyano-2-(2,4-diméthoxyphényl)vinyl]-1-phényl-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-AMINO-3-[(Z)-1-CYANO-2-(2,4-DIMETHOXYPHENYL)ETHENYL]-1-PHENYLPYRAZOLE-4-CARBONITRILE

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01966302 [DBID]
ZINC04974017 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 645.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.9±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.08
ACD/KOC (pH 5.5): 1909.50
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.08
ACD/KOC (pH 7.4): 1909.50
Polar Surface Area: 110 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 302.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 3.03E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.66
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.326 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.226E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -18.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3429
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9845  (months      )
   Biowin4 (Primary Survey Model) :   3.2322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0561
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1364
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.04E-008 Pa (3.03E-010 mm Hg)
  Log Koa (Koawin est  ): 21.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.3 
       Octanol/air (Koa) model:  4.31E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5632 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+004
      Log Koc:  4.116 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.436 (BCF = 27.3)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+017  hours   (5.726E+015 days)
    Half-Life from Model Lake : 1.499E+018  hours   (6.247E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14e-010       1.13         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement